2,4-difluoropyrimidine

• ChemBase ID: 16302
• Molecular Formular: C4H2F2N2
• Molecular Mass: 116.0688864
• Monoisotopic Mass: 116.01860451
• SMILES: c1(nc(ccn1)F)F
• Canonical SMILES: Fc1ccnc(n1)F
• InChI: InChI=1S/C4H2F2N2/c5-3-1-2-7-4(6)8-3/h1-2H
• InChIKey: JZSYSXZDIQUOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoropyrimidine
• IUPAC Traditional name: 2,4-difluoropyrimidine
• Synonyms: 2,4-Difluoropyrimidine 98%; 2,4-Difluoropyrimidine; 2,4-Difluoropyrimidine; 2,4-二氟嘧啶

Database IDs

• CAS Number: 2802-61-1
• MDL Number: MFCD04972830
• PubChem SID: 160979609; 24884500
• PubChem CID: 137716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2073292
• LogD (pH = 7.4): 1.2073292
• Log P: 1.2073292
• Molar Refractivity: 24.817 cm^3
• Polarizability: 8.193916 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120 °C; 118-120°C
• Flash Point: 105.8 °F; 41 °C
• Density: 1.359; 1.359 g/mL at 25 °C
• Refractive Index: 1.4320; n20/D 1.432

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H2F2N2

DETAILS

Sigma Aldrich - 661082

Packaging
100, 500 mg in glass bottle